Adsorption of NO Molecule on Spinel-Type CuFe2O4 Surface: A First-Principles Study

The electronic properties of spinel-type CuFe2O4 material and the adsorption behavior of NO molecule on CuFe2O4 (100) surface were studied by using density functional theory method with on-site correction for Coulomb interaction (DFT+U). Our studies suggest that the ground state of CuFe2O4 bulk has an inverse spinel structure, which is a magnetic semiconductor. On the inverse spinel-type CuFe2O4 (100) surface, NO molecule prefers to adsorb on the top site of surface Fe atom with the formed N-Fe bond. The adsorption energy, electronic properties, and structures were investigated to provide an initial understanding to the catalysis of NO molecule over CuFe2O4 surface.